CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6070 (2662)

Formula C₁₅H₂₀O₂

MW 232.32

InChIKey PJAAESPGJOSQGZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.77

logP 2.773

PSA 34.14

MR 67.023

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.08326

PM7_Total_Energy_ev -2701.98838

PM7_Electronic_Energy_ev -19453.36799

PM7_Dipole_Debye 4.91688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.787

PM7_LUMO_Energy_ev -0.407

PM7_COSMO_Area_square_ang 258.6

PM7_COSMO_Volue_cubic_ang 307

PM7_Electron_Affinity_ev 0.407

PM7_Ionization_Energy_ev 9.787

PM7_Energy_Gap_ev 9.38

PM7_Global_Hardness_ev 4.69

PM7_Global_Softness_ev 0.21321961620469082

PM7_Chemical_Potential_ev -5.097

PM7_Electronigativity_ev 5.097

PM7_Back_Donation_Energy_ev -1.1725

PM7_Electrophilicity_ev 2.7696598081023454

OPENEYE_Name (1~{a}~{S},3~{a}~{S},6~{a}~{S},6~{b}~{R})-5,5,6~{b}-trimethyl-3~{a},4,6,6~{a}-tetrahydro-1~{H}-cyclopropa[e]indene-1~{a},2-dicarbaldehyde

SMILES C1=C(C2(CC2(C3C1CC(C3)(C)C)C)C=O)C=O

Canonical_SMILES O=CC1=C[C@@H]2CC(C[C@@H]2[C@@]2([C@@]1(C=O)C2)C)(C)C

InChI 1/C15H20O2/c1-13(2)5-10-4-11(7-16)15(9-17)8-14(15,3)12(10)6-13/h4,7,9-10,12H,5-6,8H2,1-3H3

InChI_3D 1S/C15H20O2/c1-13(2)5-10-4-11(7-16)15(9-17)8-14(15,3)12(10)6-13/h4,7,9-10,12H,5-6,8H2,1-3H3/t10-,12+,14-,15-/m1/s1

AuxInfo 1/0/N:14,15,13,1,5,6,3,7,4,8,2,9,12,11,10,16,17/E:(1,2)/rA:37cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;;;s1s5;s6s8;s2s4s7;s7s9s10;s5s6;s11;s12;s12;d3;d4;s1;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;-.5,.866,0;-2.25,.866,0;-.866,2.2321,0;1.6691,-.7431,0;2.4781,.6581,0;.5,2.5981,0;1,0,0;1.5,.866,0;0,1.7321,0;1,1.7321,0;2.5827,-.3364,0;2.5155,2.607,0;4.2944,.0274,0;3.1235,-2.0008,0;-2.75,1.7321,0;-.866,3.2321,0;-.25,-.433,0;-2.5,.433,0;-1.299,1.9821,0;1.9191,-1.1762,0;1.2646,-1.037,0;2.5304,1.1554,0;2.9781,.6581,0;.117,2.9195,0;.883,2.9195,0;.75,.433,0;1.7034,.4093,0;2.7655,2.174,0;2.9486,2.857,0;2.2655,3.0401,0;4.3984,-.4616,0;4.1905,.5165,0;4.7835,.1314,0;3.599,-1.8463,0;2.6479,-2.1553,0;3.278,-2.4763,0;

Duplicates ChEBI6070

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6070.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6070.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6070.sdf

Formula	C₁₅H₂₀O₂
MW	232.32
InChIKey	PJAAESPGJOSQGZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.77
logP	2.773
PSA	34.14
MR	67.023
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.08326
PM7_Total_Energy_ev	-2701.98838
PM7_Electronic_Energy_ev	-19453.36799
PM7_Dipole_Debye	4.91688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.787
PM7_LUMO_Energy_ev	-0.407
PM7_COSMO_Area_square_ang	258.6
PM7_COSMO_Volue_cubic_ang	307
PM7_Electron_Affinity_ev	0.407
PM7_Ionization_Energy_ev	9.787
PM7_Energy_Gap_ev	9.38
PM7_Global_Hardness_ev	4.69
PM7_Global_Softness_ev	0.21321961620469082
PM7_Chemical_Potential_ev	-5.097
PM7_Electronigativity_ev	5.097
PM7_Back_Donation_Energy_ev	-1.1725
PM7_Electrophilicity_ev	2.7696598081023454
OPENEYE_Name	(1~{a}~{S},3~{a}~{S},6~{a}~{S},6~{b}~{R})-5,5,6~{b}-trimethyl-3~{a},4,6,6~{a}-tetrahydro-1~{H}-cyclopropa[e]indene-1~{a},2-dicarbaldehyde
SMILES	C1=C(C2(CC2(C3C1CC(C3)(C)C)C)C=O)C=O
Canonical_SMILES	O=CC1=C[C@@H]2CC(C[C@@H]2[C@@]2([C@@]1(C=O)C2)C)(C)C
InChI	1/C15H20O2/c1-13(2)5-10-4-11(7-16)15(9-17)8-14(15,3)12(10)6-13/h4,7,9-10,12H,5-6,8H2,1-3H3
InChI_3D	1S/C15H20O2/c1-13(2)5-10-4-11(7-16)15(9-17)8-14(15,3)12(10)6-13/h4,7,9-10,12H,5-6,8H2,1-3H3/t10-,12+,14-,15-/m1/s1
AuxInfo	1/0/N:14,15,13,1,5,6,3,7,4,8,2,9,12,11,10,16,17/E:(1,2)/rA:37cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;;;s1s5;s6s8;s2s4s7;s7s9s10;s5s6;s11;s12;s12;d3;d4;s1;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;-.5,.866,0;-2.25,.866,0;-.866,2.2321,0;1.6691,-.7431,0;2.4781,.6581,0;.5,2.5981,0;1,0,0;1.5,.866,0;0,1.7321,0;1,1.7321,0;2.5827,-.3364,0;2.5155,2.607,0;4.2944,.0274,0;3.1235,-2.0008,0;-2.75,1.7321,0;-.866,3.2321,0;-.25,-.433,0;-2.5,.433,0;-1.299,1.9821,0;1.9191,-1.1762,0;1.2646,-1.037,0;2.5304,1.1554,0;2.9781,.6581,0;.117,2.9195,0;.883,2.9195,0;.75,.433,0;1.7034,.4093,0;2.7655,2.174,0;2.9486,2.857,0;2.2655,3.0401,0;4.3984,-.4616,0;4.1905,.5165,0;4.7835,.1314,0;3.599,-1.8463,0;2.6479,-2.1553,0;3.278,-2.4763,0;
Duplicates	ChEBI6070
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6070.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6070.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6070.sdf